4-methyl-6-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase编号: 824497
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc3c(nc(s3)N)c(c1)C)C2)c1c[nH]nc1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H17N7OS/c1-9-4-10(5-14-15(9)24-18(19)27-14)17(26)25-3-2-12-13(8-25)23-16(22-12)11-6-20-21-7-11/h4-7H,2-3,8H2,1H3,(H2,19,24)(H,20,21)(H,22,23)
• InChIKey: DOIRKZJEBPONFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.113494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.386499
• LogD (pH = 7.4): 1.5257562
• Log P: 1.527827
• 摩尔折射率: 114.3471 cm^3
• 极化性: 39.637016 Å^3
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.5
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 2